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The effects of vacancy concentration and Al substitution on the structural, electronic, and elastic properties of Nb5Si3 are studied using first‐principles calculations. The formation energy, elastic modulus, and electronic properties of three different Nb vacancies in Nb5Si3 are discussed in detail. With the increase in vacancy concentration, the obtained shear modulus, Young's modulus, and hardness...
Herein, the pressure dependence of the structure, electronic properties, mechanical stability, elastic properties, and Debye temperature of (α, β, γ)‐Nb5Si3 is investigated using the GGA‐PW91 functional. The results show that the pressure has a clear effect on the mechanical and electronic properties of (α, β, γ)‐Nb5Si3. The obtained structural and mechanical parameters agree well with the experiments...
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